2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide

C13H19FN2S — CID 79519576

IUPAC2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
SMILESCC(C)CCCNc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2S/c1-9(2)5-4-8-16-11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9,16H,4-5,8H2,1-2H3,(H2,15,17)
InChIKeyXOOJDCJKIMAVIP-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.31
Rot. Bonds6

About 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide

2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide (PubChem CID 79519576) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
PubChem CID79519576
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
SMILESCC(C)CCCNc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2S/c1-9(2)5-4-8-16-11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9,16H,4-5,8H2,1-2H3,(H2,15,17)
InChIKeyXOOJDCJKIMAVIP-UHFFFAOYSA-N
XLogP3.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
5-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 104683255
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-fluoro-6-(1-phenylethylamino)benzenecarbothioamide
CID 79513765
2-(2,2-dicyclopropylethylamino)-6-fluorobenzenecarbothioamide
CID 79520182
3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
CID 115125827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide (CID 79519576) is 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide is CC(C)CCCNc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide?
The InChIKey is XOOJDCJKIMAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-9(2)5-4-8-16-11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9,16H,4-5,8H2,1-2H3,(H2,15,17).
What are the key properties of 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide?
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide is sourced from PubChem (CID 79519576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).